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IFLAB-ZINC04248082

 MMsINC code: MMs02028809
Type: Neutral
Formula: C19H29N3O4
SMILES:   O1CCN(CC1)CCCNC(CC(=O)Nc1cccc(C)c1C)C(O)=O
InChI:   InChI=1/C19H29N3O4/c1-14-5-3-6-16(15(14)2)21-18(23)13-17(19(24)25)20-7-4-8-22-9-11-26-12-10-22/h3,5-6,17,20H,4,7-13H2,1-2H3,(H,21,23)(H,24,25)/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.1771 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.458 g/mol  logS: -2.2572  SlogP: 1.39714  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0764926  Sterimol/B1: 2.56386  Sterimol/B2: 3.48803  Sterimol/B3: 5.0953
  Sterimol/B4: 9.95893  Sterimol/L: 18.0542 
 
 Surface and Volume Properties
  Accessible surface: 666.642  Positive charged surface: 494.259  Negative charged surface: 172.383  Volume: 359.25
  Hydrophobic surface: 533.506  Hydrophilic surface: 133.136
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02028810
IFLAB-ZINC04248082